REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3huj_1_G DATA FIRST_RESID 1 DATA SEQUENCE NQVEQSPQSL IILEGKNCTL QcNYTVSPFS NLRWYKQDTG RGPVSLTIMT DATA SEQUENCE FSENTKSNGR XYTATLDADT KQSSLHITAS QLSDSASYIc VVSDRGSTLG DATA SEQUENCE XXRLYFGRGT QLTVWPDIQN PDPAVYQLRD SKSSDXSVcL FTDFDSQTNV DATA SEQUENCE SQSKDSDVYI TDKCVLDMRS MDFKSNSAVA WSNKSDFAcA NAFNNSIIPE DATA SEQUENCE DTFFPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.558 175.510 0.080 0.000 1.280 1 N CA 0.000 53.105 53.050 0.092 0.000 0.885 1 N CB 0.000 38.541 38.487 0.089 0.000 1.341 2 Q N 0.612 120.474 119.800 0.104 0.000 2.360 2 Q HA 0.200 4.540 4.340 0.001 0.000 0.202 2 Q C -0.366 175.650 176.000 0.025 0.000 0.915 2 Q CA 0.454 56.272 55.803 0.025 0.000 0.943 2 Q CB 1.041 29.732 28.738 -0.080 0.000 1.064 2 Q HN 0.248 nan 8.270 nan 0.000 0.511 3 V N 1.589 121.546 119.914 0.071 0.000 2.483 3 V HA 0.267 4.388 4.120 0.001 0.000 0.297 3 V C -0.627 175.497 176.094 0.049 0.000 1.027 3 V CA -0.584 61.754 62.300 0.063 0.000 0.855 3 V CB 1.932 33.785 31.823 0.050 0.000 0.995 3 V HN 0.092 nan 8.190 nan 0.000 0.424 4 E N 3.746 123.967 120.200 0.034 0.000 2.210 4 E HA 0.550 4.901 4.350 0.001 0.000 0.266 4 E C -1.129 175.488 176.600 0.027 0.000 0.883 4 E CA -0.694 55.724 56.400 0.030 0.000 0.761 4 E CB 2.633 32.346 29.700 0.022 0.000 1.156 4 E HN 0.624 nan 8.360 nan 0.000 0.412 5 Q N 1.198 121.020 119.800 0.038 0.000 2.282 5 Q HA 0.499 4.840 4.340 0.001 0.000 0.260 5 Q C -0.965 175.075 176.000 0.066 0.000 0.964 5 Q CA -0.562 55.277 55.803 0.061 0.000 0.880 5 Q CB 2.328 31.113 28.738 0.077 0.000 1.286 5 Q HN 0.274 nan 8.270 nan 0.000 0.445 6 S N 2.149 117.893 115.700 0.073 0.000 2.521 6 S HA 0.676 5.147 4.470 0.001 0.000 0.295 6 S C -2.542 172.091 174.600 0.055 0.000 1.098 6 S CA -1.609 56.623 58.200 0.053 0.000 0.999 6 S CB 1.125 64.345 63.200 0.034 0.000 1.034 6 S HN 0.332 nan 8.310 nan 0.000 0.483 7 P HA 0.368 nan 4.420 nan 0.000 0.284 7 P C 0.397 177.724 177.300 0.046 0.000 1.292 7 P CA -0.490 62.629 63.100 0.031 0.000 0.800 7 P CB 0.519 32.226 31.700 0.012 0.000 1.188 8 Q N -0.502 119.322 119.800 0.039 0.000 2.079 8 Q HA 0.014 4.355 4.340 0.001 0.000 0.200 8 Q C 0.582 176.611 176.000 0.048 0.000 0.974 8 Q CA 1.517 57.348 55.803 0.046 0.000 0.840 8 Q CB -0.421 28.339 28.738 0.037 0.000 0.898 8 Q HN 0.675 nan 8.270 nan 0.000 0.430 9 S N -0.675 115.042 115.700 0.028 0.000 2.570 9 S HA 0.721 5.191 4.470 0.001 0.000 0.270 9 S C -0.791 173.800 174.600 -0.015 0.000 1.149 9 S CA -1.106 57.103 58.200 0.016 0.000 0.837 9 S CB 1.709 64.916 63.200 0.012 0.000 1.124 9 S HN 0.269 nan 8.310 nan 0.000 0.465 10 L N -0.938 120.260 121.223 -0.043 0.000 2.518 10 L HA 0.817 5.157 4.340 0.001 0.000 0.257 10 L C -1.872 174.906 176.870 -0.153 0.000 0.980 10 L CA -1.310 53.480 54.840 -0.082 0.000 0.837 10 L CB 1.615 43.633 42.059 -0.067 0.000 1.410 10 L HN 0.764 nan 8.230 nan 0.000 0.410 11 I N 3.547 123.986 120.570 -0.217 0.000 2.418 11 I HA 0.563 4.734 4.170 0.001 0.000 0.287 11 I C -0.368 175.581 176.117 -0.280 0.000 1.008 11 I CA -0.602 60.462 61.300 -0.394 0.000 1.104 11 I CB 1.966 39.559 38.000 -0.677 0.000 1.264 11 I HN 0.651 nan 8.210 nan 0.000 0.438 12 I N 3.892 124.318 120.570 -0.240 0.000 3.002 12 I HA 0.594 4.765 4.170 0.001 0.000 0.310 12 I C -1.189 174.905 176.117 -0.039 0.000 1.087 12 I CA -1.037 60.198 61.300 -0.108 0.000 1.017 12 I CB 2.141 40.095 38.000 -0.077 0.000 1.226 12 I HN 0.369 nan 8.210 nan 0.000 0.443 13 L N 2.310 123.550 121.223 0.028 0.000 2.399 13 L HA 0.367 4.708 4.340 0.001 0.000 0.266 13 L C 0.541 177.432 176.870 0.035 0.000 1.114 13 L CA -0.660 54.225 54.840 0.075 0.000 0.804 13 L CB 1.034 43.140 42.059 0.080 0.000 1.146 13 L HN 0.748 nan 8.230 nan 0.000 0.451 14 E N 0.526 120.751 120.200 0.042 0.000 2.418 14 E HA 0.212 4.563 4.350 0.001 0.000 0.261 14 E C 0.797 177.397 176.600 -0.000 0.000 1.070 14 E CA 0.095 56.505 56.400 0.016 0.000 0.931 14 E CB 0.400 30.110 29.700 0.016 0.000 0.954 14 E HN 0.798 nan 8.360 nan 0.000 0.439 15 G N 1.635 110.427 108.800 -0.013 0.000 2.148 15 G HA2 -0.240 3.721 3.960 0.001 0.000 0.254 15 G HA3 -0.240 3.721 3.960 0.001 0.000 0.254 15 G C -0.142 174.744 174.900 -0.024 0.000 0.981 15 G CA 0.377 45.464 45.100 -0.021 0.000 0.670 15 G HN 0.432 nan 8.290 nan 0.000 0.528 16 K N 0.169 120.555 120.400 -0.024 0.000 2.123 16 K HA 0.478 4.798 4.320 0.001 0.000 0.248 16 K C -0.121 176.454 176.600 -0.041 0.000 0.969 16 K CA -0.949 55.321 56.287 -0.028 0.000 0.882 16 K CB 0.858 33.345 32.500 -0.022 0.000 1.080 16 K HN 0.116 nan 8.250 nan 0.000 0.441 17 N N 0.621 119.297 118.700 -0.040 0.000 2.473 17 N HA 0.326 5.067 4.740 0.001 0.000 0.291 17 N C -0.242 175.241 175.510 -0.043 0.000 1.083 17 N CA -0.431 52.592 53.050 -0.046 0.000 0.951 17 N CB 0.930 39.393 38.487 -0.039 0.000 1.164 17 N HN 0.659 nan 8.380 nan 0.000 0.480 18 C N -0.997 118.270 119.300 -0.056 0.000 3.090 18 C HA 0.812 5.272 4.460 0.001 0.000 0.305 18 C C -0.505 174.436 174.990 -0.081 0.000 1.292 18 C CA -0.687 58.291 59.018 -0.066 0.000 1.482 18 C CB 1.236 28.920 27.740 -0.092 0.000 1.897 18 C HN 0.595 nan 8.230 nan 0.000 0.469 19 T N 2.957 117.458 114.554 -0.088 0.000 2.840 19 T HA 0.596 4.947 4.350 0.001 0.000 0.287 19 T C -0.583 174.014 174.700 -0.171 0.000 0.991 19 T CA -0.232 61.777 62.100 -0.151 0.000 0.964 19 T CB 0.908 69.739 68.868 -0.062 0.000 0.954 19 T HN 0.675 nan 8.240 nan 0.000 0.438 20 L N 3.027 124.097 121.223 -0.255 0.000 2.309 20 L HA 0.548 4.889 4.340 0.001 0.000 0.282 20 L C 0.356 177.204 176.870 -0.037 0.000 1.036 20 L CA -1.095 53.662 54.840 -0.137 0.000 0.806 20 L CB 1.031 42.990 42.059 -0.166 0.000 1.220 20 L HN 0.350 nan 8.230 nan 0.000 0.429 21 Q N 1.590 121.438 119.800 0.080 0.000 2.205 21 Q HA 0.488 4.828 4.340 0.001 0.000 0.249 21 Q C -0.912 175.229 176.000 0.235 0.000 0.948 21 Q CA -0.406 55.475 55.803 0.130 0.000 0.895 21 Q CB 2.910 31.683 28.738 0.057 0.000 1.249 21 Q HN 0.741 nan 8.270 nan 0.000 0.458 22 c N 2.526 121.248 118.600 0.203 0.000 2.607 22 c HA 0.481 5.051 4.570 0.001 0.000 0.350 22 c C -1.376 172.761 174.090 0.078 0.000 1.101 22 c CA -0.510 55.885 56.329 0.109 0.000 1.282 22 c CB 0.399 42.904 42.510 -0.008 0.000 1.825 22 c HN 0.787 nan 8.230 nan 0.000 0.460 23 N N 3.839 122.561 118.700 0.037 0.000 2.321 23 N HA 0.607 5.348 4.740 0.001 0.000 0.299 23 N C -1.612 173.908 175.510 0.016 0.000 1.048 23 N CA -0.211 52.821 53.050 -0.030 0.000 0.836 23 N CB 2.168 40.615 38.487 -0.067 0.000 1.269 23 N HN 0.823 nan 8.380 nan 0.000 0.486 24 Y N -1.946 118.289 120.300 -0.109 0.000 2.512 24 Y HA 0.482 5.033 4.550 0.001 0.000 0.348 24 Y C 0.819 176.641 175.900 -0.131 0.000 0.990 24 Y CA -0.941 57.083 58.100 -0.126 0.000 1.033 24 Y CB 1.102 39.475 38.460 -0.144 0.000 1.259 24 Y HN 0.429 nan 8.280 nan 0.000 0.461 25 T N -1.619 112.927 114.554 -0.013 0.000 3.023 25 T HA 0.174 4.525 4.350 0.001 0.000 0.253 25 T C 0.176 174.866 174.700 -0.017 0.000 1.038 25 T CA -0.043 62.019 62.100 -0.064 0.000 0.962 25 T CB -0.357 68.476 68.868 -0.058 0.000 1.018 25 T HN 0.456 nan 8.240 nan 0.000 0.521 26 V N 3.999 123.910 119.914 -0.005 0.000 2.681 26 V HA 0.306 4.427 4.120 0.001 0.000 0.306 26 V C 0.548 176.667 176.094 0.041 0.000 1.077 26 V CA 0.451 62.653 62.300 -0.163 0.000 1.224 26 V CB -0.391 31.167 31.823 -0.441 0.000 0.879 26 V HN 0.839 nan 8.190 nan 0.000 0.494 27 S N 5.389 121.090 115.700 0.003 0.000 2.536 27 S HA 0.754 5.225 4.470 0.001 0.000 0.271 27 S C -2.440 172.189 174.600 0.049 0.000 1.134 27 S CA -1.189 57.048 58.200 0.060 0.000 0.897 27 S CB 2.050 65.278 63.200 0.046 0.000 1.094 27 S HN 0.653 nan 8.310 nan 0.000 0.473 28 P HA 0.439 nan 4.420 nan 0.000 0.274 28 P C -1.311 176.054 177.300 0.109 0.000 1.256 28 P CA -0.422 62.715 63.100 0.061 0.000 0.795 28 P CB 0.302 32.012 31.700 0.016 0.000 1.038 29 F N 0.261 120.191 119.950 -0.034 0.000 2.426 29 F HA 0.401 4.928 4.527 0.001 0.000 0.348 29 F C 1.095 176.868 175.800 -0.045 0.000 1.124 29 F CA -0.205 57.770 58.000 -0.041 0.000 1.008 29 F CB 1.885 40.907 39.000 0.036 0.000 1.139 29 F HN 0.306 nan 8.300 nan 0.000 0.452 30 S N 4.023 119.249 115.700 -0.790 0.000 2.541 30 S HA 0.265 4.736 4.470 0.001 0.000 0.219 30 S C -0.336 173.691 174.600 -0.955 0.000 1.025 30 S CA 0.701 58.518 58.200 -0.640 0.000 0.917 30 S CB -0.289 62.717 63.200 -0.324 0.000 0.859 30 S HN 0.850 nan 8.310 nan 0.000 0.584 31 N N 0.096 118.167 118.700 -1.048 0.000 2.598 31 N HA 0.499 5.240 4.740 0.001 0.000 0.263 31 N C -1.609 173.648 175.510 -0.421 0.000 1.254 31 N CA -0.960 51.695 53.050 -0.659 0.000 0.863 31 N CB 1.344 39.661 38.487 -0.283 0.000 1.586 31 N HN 0.270 nan 8.380 nan 0.000 0.491 32 L N 0.140 121.291 121.223 -0.120 0.000 2.365 32 L HA 0.709 5.049 4.340 0.001 0.000 0.273 32 L C -1.160 175.599 176.870 -0.186 0.000 1.000 32 L CA -0.766 53.998 54.840 -0.126 0.000 0.819 32 L CB 1.458 43.514 42.059 -0.006 0.000 1.284 32 L HN 0.804 nan 8.230 nan 0.000 0.418 33 R N 3.553 123.826 120.500 -0.379 0.000 2.670 33 R HA 0.599 4.940 4.340 0.001 0.000 0.289 33 R C -1.716 174.189 176.300 -0.659 0.000 0.965 33 R CA -0.208 55.626 56.100 -0.444 0.000 0.899 33 R CB 1.633 31.577 30.300 -0.594 0.000 1.173 33 R HN 0.629 nan 8.270 nan 0.000 0.456 34 W N 2.141 123.216 121.300 -0.375 0.000 2.475 34 W HA 0.405 5.065 4.660 0.001 0.000 0.317 34 W C -0.835 175.527 176.519 -0.263 0.000 1.046 34 W CA -0.261 56.913 57.345 -0.285 0.000 1.215 34 W CB 1.140 30.536 29.460 -0.107 0.000 1.335 34 W HN 0.374 nan 8.180 nan 0.000 0.471 35 Y N 2.108 122.491 120.300 0.137 0.000 2.446 35 Y HA 0.383 4.934 4.550 0.002 0.000 0.345 35 Y C -0.001 175.867 175.900 -0.054 0.000 0.984 35 Y CA -2.376 55.731 58.100 0.011 0.000 1.058 35 Y CB 1.728 40.160 38.460 -0.046 0.000 1.220 35 Y HN 0.226 nan 8.280 nan 0.000 0.455 36 K N 2.645 123.032 120.400 -0.021 0.000 2.213 36 K HA 0.362 4.683 4.320 0.001 0.000 0.270 36 K C -1.042 175.431 176.600 -0.211 0.000 1.002 36 K CA -0.556 55.515 56.287 -0.359 0.000 0.868 36 K CB 0.931 33.183 32.500 -0.414 0.000 1.093 36 K HN 0.813 nan 8.250 nan 0.000 0.454 37 Q N 4.256 123.916 119.800 -0.233 0.000 2.347 37 Q HA 0.164 4.505 4.340 0.001 0.000 0.265 37 Q C -1.332 174.605 176.000 -0.106 0.000 1.024 37 Q CA -0.794 54.939 55.803 -0.118 0.000 0.731 37 Q CB 1.279 29.988 28.738 -0.047 0.000 1.245 37 Q HN 0.646 nan 8.270 nan 0.000 0.472 38 D N 2.708 123.063 120.400 -0.075 0.000 2.350 38 D HA 0.039 4.679 4.640 0.001 0.000 0.249 38 D C 0.097 176.389 176.300 -0.013 0.000 1.119 38 D CA 0.228 54.207 54.000 -0.035 0.000 0.886 38 D CB 1.309 42.099 40.800 -0.017 0.000 1.195 38 D HN 0.576 nan 8.370 nan 0.000 0.437 39 T N -0.756 113.801 114.554 0.006 0.000 2.778 39 T HA 0.333 4.684 4.350 0.001 0.000 0.282 39 T C 1.181 175.888 174.700 0.013 0.000 0.983 39 T CA 0.092 62.201 62.100 0.015 0.000 1.193 39 T CB 0.361 69.248 68.868 0.031 0.000 0.938 39 T HN 0.653 nan 8.240 nan 0.000 0.523 40 G N 3.262 112.067 108.800 0.008 0.000 2.144 40 G HA2 -0.169 3.791 3.960 0.001 0.000 0.218 40 G HA3 -0.169 3.791 3.960 0.001 0.000 0.218 40 G C 0.052 174.950 174.900 -0.003 0.000 0.988 40 G CA -0.166 44.937 45.100 0.005 0.000 0.659 40 G HN 0.952 nan 8.290 nan 0.000 0.522 41 R N -0.480 120.013 120.500 -0.011 0.000 2.808 41 R HA 0.627 4.967 4.340 0.001 0.000 0.272 41 R C 0.545 176.826 176.300 -0.033 0.000 0.995 41 R CA -0.509 55.579 56.100 -0.020 0.000 0.917 41 R CB 1.226 31.514 30.300 -0.021 0.000 1.217 41 R HN 0.379 nan 8.270 nan 0.000 0.471 42 G N 1.678 110.453 108.800 -0.043 0.000 2.544 42 G HA2 0.264 4.225 3.960 0.001 0.000 0.242 42 G HA3 0.264 4.225 3.960 0.001 0.000 0.242 42 G C -2.272 172.573 174.900 -0.091 0.000 1.247 42 G CA -0.757 44.304 45.100 -0.065 0.000 0.840 42 G HN 0.238 nan 8.290 nan 0.000 0.578 43 P HA 0.202 nan 4.420 nan 0.000 0.268 43 P C -0.390 176.769 177.300 -0.235 0.000 1.204 43 P CA -0.248 62.739 63.100 -0.190 0.000 0.768 43 P CB 1.056 32.563 31.700 -0.321 0.000 0.842 44 V N 2.501 122.333 119.914 -0.136 0.000 2.459 44 V HA 0.290 4.410 4.120 0.001 0.000 0.295 44 V C 0.542 176.657 176.094 0.035 0.000 1.029 44 V CA -0.580 61.672 62.300 -0.079 0.000 0.874 44 V CB 1.678 33.475 31.823 -0.044 0.000 0.985 44 V HN 0.538 nan 8.190 nan 0.000 0.438 45 S N 4.025 119.781 115.700 0.093 0.000 2.488 45 S HA 0.364 4.834 4.470 0.001 0.000 0.278 45 S C 0.830 175.525 174.600 0.158 0.000 1.259 45 S CA -0.410 57.968 58.200 0.298 0.000 1.061 45 S CB 0.204 63.559 63.200 0.257 0.000 0.910 45 S HN 0.588 nan 8.310 nan 0.000 0.491 46 L N 3.921 125.231 121.223 0.146 0.000 2.189 46 L HA 0.234 4.575 4.340 0.001 0.000 0.199 46 L C 1.002 177.930 176.870 0.097 0.000 1.074 46 L CA 0.355 55.225 54.840 0.051 0.000 0.783 46 L CB -0.476 41.533 42.059 -0.083 0.000 0.955 46 L HN 0.720 nan 8.230 nan 0.000 0.460 47 T N -2.295 112.337 114.554 0.130 0.000 2.868 47 T HA 0.608 4.959 4.350 0.001 0.000 0.306 47 T C -0.930 173.823 174.700 0.088 0.000 1.224 47 T CA -0.479 61.695 62.100 0.124 0.000 1.012 47 T CB 2.744 71.707 68.868 0.158 0.000 1.221 47 T HN 0.030 nan 8.240 nan 0.000 0.499 48 I N 1.444 122.054 120.570 0.066 0.000 2.569 48 I HA 0.673 4.844 4.170 0.001 0.000 0.290 48 I C -1.575 174.570 176.117 0.047 0.000 1.088 48 I CA -1.446 59.870 61.300 0.027 0.000 1.047 48 I CB 1.655 39.656 38.000 0.002 0.000 1.237 48 I HN 0.755 nan 8.210 nan 0.000 0.421 49 M N 6.038 125.670 119.600 0.053 0.000 2.518 49 M HA 0.463 4.944 4.480 0.001 0.000 0.300 49 M C -0.466 175.885 176.300 0.086 0.000 1.175 49 M CA -0.675 54.675 55.300 0.083 0.000 0.890 49 M CB 2.462 35.143 32.600 0.135 0.000 1.710 49 M HN 0.594 nan 8.290 nan 0.000 0.453 50 T N -1.948 112.659 114.554 0.089 0.000 2.948 50 T HA 0.486 4.837 4.350 0.001 0.000 0.285 50 T C 0.759 175.619 174.700 0.266 0.000 1.019 50 T CA -0.830 61.350 62.100 0.132 0.000 1.013 50 T CB 0.786 69.709 68.868 0.091 0.000 1.117 50 T HN 0.694 nan 8.240 nan 0.000 0.533 51 F N 0.931 121.056 119.950 0.293 0.000 2.192 51 F HA -0.079 4.448 4.527 0.001 0.000 0.301 51 F C 2.046 177.947 175.800 0.170 0.000 1.079 51 F CA 1.319 59.523 58.000 0.341 0.000 1.303 51 F CB -1.047 38.161 39.000 0.348 0.000 1.024 51 F HN 0.552 nan 8.300 nan 0.000 0.494 52 S N -1.094 114.046 115.700 -0.933 0.000 2.607 52 S HA 0.072 4.543 4.470 0.001 0.000 0.224 52 S C 0.212 174.633 174.600 -0.299 0.000 0.969 52 S CA -0.137 57.569 58.200 -0.823 0.000 0.927 52 S CB -0.656 62.080 63.200 -0.773 0.000 0.772 52 S HN 0.622 nan 8.310 nan 0.000 0.533 53 E N 1.598 121.715 120.200 -0.140 0.000 2.158 53 E HA 0.316 4.667 4.350 0.001 0.000 0.271 53 E C -0.203 176.403 176.600 0.010 0.000 0.911 53 E CA -0.493 55.881 56.400 -0.043 0.000 0.767 53 E CB 1.215 30.913 29.700 -0.003 0.000 1.120 53 E HN 0.531 nan 8.360 nan 0.000 0.405 54 N N 1.020 119.725 118.700 0.008 0.000 2.356 54 N HA -0.013 4.728 4.740 0.001 0.000 0.178 54 N C 0.003 175.546 175.510 0.053 0.000 1.075 54 N CA -0.046 53.025 53.050 0.034 0.000 0.889 54 N CB 0.974 39.472 38.487 0.019 0.000 0.999 54 N HN 0.242 nan 8.380 nan 0.000 0.464 55 T N -0.541 114.040 114.554 0.045 0.000 2.923 55 T HA 0.453 4.804 4.350 0.001 0.000 0.311 55 T C -2.096 172.636 174.700 0.053 0.000 1.183 55 T CA -0.771 61.362 62.100 0.054 0.000 1.020 55 T CB 1.042 69.931 68.868 0.035 0.000 1.165 55 T HN -0.078 nan 8.240 nan 0.000 0.482 56 K N 2.233 122.673 120.400 0.066 0.000 2.523 56 K HA 0.615 4.936 4.320 0.001 0.000 0.257 56 K C -1.370 175.270 176.600 0.065 0.000 0.932 56 K CA -0.727 55.598 56.287 0.063 0.000 0.812 56 K CB 2.397 34.943 32.500 0.077 0.000 1.326 56 K HN 0.630 nan 8.250 nan 0.000 0.433 57 S N 1.419 117.154 115.700 0.058 0.000 2.536 57 S HA 0.474 4.945 4.470 0.001 0.000 0.298 57 S C -0.826 173.823 174.600 0.081 0.000 1.083 57 S CA -0.705 57.533 58.200 0.064 0.000 0.995 57 S CB 1.248 64.470 63.200 0.038 0.000 1.058 57 S HN 0.575 nan 8.310 nan 0.000 0.488 58 N N 1.180 119.950 118.700 0.116 0.000 2.685 58 N HA 0.425 5.165 4.740 0.001 0.000 0.252 58 N C 0.391 176.003 175.510 0.169 0.000 1.261 58 N CA 0.700 53.836 53.050 0.143 0.000 0.768 58 N CB 0.359 38.947 38.487 0.168 0.000 1.304 58 N HN 0.855 nan 8.380 nan 0.000 0.536 59 G N 2.771 111.618 108.800 0.078 0.000 2.565 59 G HA2 -0.334 3.627 3.960 0.001 0.000 0.295 59 G HA3 -0.334 3.627 3.960 0.001 0.000 0.295 59 G C 0.023 174.883 174.900 -0.066 0.000 1.165 59 G CA 0.283 45.392 45.100 0.015 0.000 0.977 59 G HN 0.697 nan 8.290 nan 0.000 0.546 63 T N 2.948 117.553 114.554 0.085 0.000 2.809 63 T HA 0.772 5.123 4.350 0.001 0.000 0.296 63 T C -0.207 174.528 174.700 0.058 0.000 1.015 63 T CA -0.555 61.592 62.100 0.078 0.000 0.954 63 T CB 0.882 69.792 68.868 0.070 0.000 0.950 63 T HN 0.711 nan 8.240 nan 0.000 0.450 64 A N 3.474 126.307 122.820 0.021 0.000 2.301 64 A HA 0.729 5.049 4.320 0.001 0.000 0.298 64 A C 0.666 178.311 177.584 0.102 0.000 1.185 64 A CA -0.667 51.362 52.037 -0.013 0.000 0.830 64 A CB 0.235 19.271 19.000 0.060 0.000 1.112 64 A HN 0.781 nan 8.150 nan 0.000 0.508 65 T N -0.055 114.572 114.554 0.122 0.000 2.940 65 T HA 0.708 5.058 4.350 0.001 0.000 0.288 65 T C -0.708 174.084 174.700 0.154 0.000 1.033 65 T CA -0.694 61.495 62.100 0.148 0.000 1.033 65 T CB 1.336 70.326 68.868 0.203 0.000 1.079 65 T HN 0.840 nan 8.240 nan 0.000 0.496 66 L N 1.149 122.449 121.223 0.128 0.000 2.431 66 L HA 0.714 5.055 4.340 0.001 0.000 0.266 66 L C -1.845 175.072 176.870 0.079 0.000 0.978 66 L CA -0.378 54.537 54.840 0.125 0.000 0.822 66 L CB 2.305 44.454 42.059 0.151 0.000 1.310 66 L HN 0.845 nan 8.230 nan 0.000 0.409 67 D N 3.059 123.490 120.400 0.051 0.000 2.469 67 D HA 0.518 5.158 4.640 0.001 0.000 0.251 67 D C 0.391 176.678 176.300 -0.021 0.000 1.173 67 D CA 0.162 54.172 54.000 0.017 0.000 0.882 67 D CB 2.225 43.026 40.800 0.002 0.000 1.129 67 D HN 0.700 nan 8.370 nan 0.000 0.549 68 A N 3.538 126.363 122.820 0.007 0.000 2.014 68 A HA -0.099 4.221 4.320 0.001 0.000 0.218 68 A C 1.542 179.093 177.584 -0.055 0.000 1.163 68 A CA 0.998 53.028 52.037 -0.012 0.000 0.652 68 A CB 0.020 19.109 19.000 0.149 0.000 0.808 68 A HN 0.478 nan 8.150 nan 0.000 0.449 69 D N -0.176 120.206 120.400 -0.030 0.000 2.117 69 D HA -0.096 4.545 4.640 0.001 0.000 0.197 69 D C 1.907 178.145 176.300 -0.102 0.000 0.987 69 D CA 2.032 56.005 54.000 -0.046 0.000 0.829 69 D CB -0.367 40.421 40.800 -0.020 0.000 0.961 69 D HN 0.583 nan 8.370 nan 0.000 0.460 70 T N -2.279 112.200 114.554 -0.124 0.000 3.145 70 T HA 0.158 4.508 4.350 0.001 0.000 0.255 70 T C 0.321 174.849 174.700 -0.287 0.000 1.039 70 T CA -0.495 61.509 62.100 -0.160 0.000 0.928 70 T CB -0.213 68.593 68.868 -0.104 0.000 1.029 70 T HN -0.008 nan 8.240 nan 0.000 0.554 71 K N 0.730 120.879 120.400 -0.418 0.000 3.777 71 K HA -0.215 4.106 4.320 0.001 0.000 0.276 71 K C -0.348 175.809 176.600 -0.739 0.000 0.877 71 K CA 0.374 56.093 56.287 -0.947 0.000 0.724 71 K CB -1.081 30.590 32.500 -1.381 0.000 1.589 71 K HN 0.613 nan 8.250 nan 0.000 0.444 72 Q N 0.670 120.311 119.800 -0.266 0.000 2.285 72 Q HA 0.475 4.815 4.340 0.001 0.000 0.269 72 Q C -1.440 174.600 176.000 0.067 0.000 1.030 72 Q CA -0.482 55.275 55.803 -0.077 0.000 0.788 72 Q CB 2.413 31.107 28.738 -0.074 0.000 1.266 72 Q HN 0.224 nan 8.270 nan 0.000 0.438 73 S N 2.263 118.052 115.700 0.148 0.000 2.599 73 S HA 0.965 5.436 4.470 0.001 0.000 0.294 73 S C -1.362 173.381 174.600 0.238 0.000 1.094 73 S CA -0.059 58.278 58.200 0.228 0.000 0.931 73 S CB 1.127 64.534 63.200 0.346 0.000 1.093 73 S HN 0.809 nan 8.310 nan 0.000 0.488 74 S N 2.137 117.922 115.700 0.142 0.000 2.564 74 S HA 0.724 5.195 4.470 0.001 0.000 0.274 74 S C -1.519 172.808 174.600 -0.455 0.000 1.124 74 S CA -0.804 57.334 58.200 -0.103 0.000 0.869 74 S CB 1.388 64.412 63.200 -0.294 0.000 1.105 74 S HN 0.697 nan 8.310 nan 0.000 0.472 75 L N 3.127 123.858 121.223 -0.821 0.000 2.294 75 L HA 0.472 4.813 4.340 0.001 0.000 0.283 75 L C -0.910 175.556 176.870 -0.673 0.000 1.015 75 L CA -0.218 54.023 54.840 -0.998 0.000 0.831 75 L CB 0.509 41.553 42.059 -1.692 0.000 1.217 75 L HN 0.806 nan 8.230 nan 0.000 0.420 76 H N 6.636 125.550 119.070 -0.260 0.000 2.652 76 H HA 0.357 4.914 4.556 0.001 0.000 0.298 76 H C -0.456 174.778 175.328 -0.156 0.000 1.076 76 H CA -0.370 55.572 56.048 -0.176 0.000 1.360 76 H CB 1.134 30.824 29.762 -0.121 0.000 1.421 76 H HN 0.507 nan 8.280 nan 0.000 0.464 77 I N 3.415 123.942 120.570 -0.072 0.000 2.304 77 I HA 0.055 4.226 4.170 0.001 0.000 0.291 77 I C 0.472 176.520 176.117 -0.115 0.000 1.018 77 I CA -0.316 60.913 61.300 -0.119 0.000 1.260 77 I CB 1.111 39.028 38.000 -0.138 0.000 1.390 77 I HN 0.403 nan 8.210 nan 0.000 0.475 78 T N 5.677 120.143 114.554 -0.148 0.000 2.780 78 T HA 0.376 4.727 4.350 0.001 0.000 0.294 78 T C 0.559 175.184 174.700 -0.124 0.000 0.949 78 T CA -0.027 62.002 62.100 -0.118 0.000 1.074 78 T CB 1.019 69.821 68.868 -0.110 0.000 0.910 78 T HN 0.840 nan 8.240 nan 0.000 0.501 79 A N 3.563 126.331 122.820 -0.087 0.000 2.303 79 A HA -0.096 4.225 4.320 0.001 0.000 0.286 79 A C 0.878 178.418 177.584 -0.072 0.000 1.429 79 A CA 0.251 52.246 52.037 -0.070 0.000 0.738 79 A CB -2.264 16.697 19.000 -0.065 0.000 1.149 79 A HN 1.322 nan 8.150 nan 0.000 0.364 80 S N 0.619 116.280 115.700 -0.064 0.000 2.563 80 S HA 0.367 4.838 4.470 0.001 0.000 0.294 80 S C 0.252 174.838 174.600 -0.023 0.000 1.279 80 S CA 0.444 58.615 58.200 -0.048 0.000 1.069 80 S CB 0.577 63.755 63.200 -0.037 0.000 0.828 80 S HN 1.478 nan 8.310 nan 0.000 0.497 81 Q N 2.536 122.331 119.800 -0.008 0.000 2.418 81 Q HA 0.527 4.868 4.340 0.001 0.000 0.276 81 Q C 0.575 176.599 176.000 0.040 0.000 1.081 81 Q CA -1.161 54.648 55.803 0.011 0.000 0.864 81 Q CB 0.732 29.472 28.738 0.003 0.000 1.384 81 Q HN 0.548 nan 8.270 nan 0.000 0.467 82 L N 0.697 121.946 121.223 0.044 0.000 2.131 82 L HA -0.181 4.160 4.340 0.001 0.000 0.210 82 L C 2.436 179.353 176.870 0.078 0.000 1.092 82 L CA 1.826 56.704 54.840 0.064 0.000 0.759 82 L CB -0.501 41.591 42.059 0.055 0.000 0.903 82 L HN 0.867 nan 8.230 nan 0.000 0.435 83 S N -1.756 113.989 115.700 0.075 0.000 2.515 83 S HA -0.122 4.349 4.470 0.001 0.000 0.231 83 S C 1.295 175.975 174.600 0.133 0.000 0.987 83 S CA 0.708 58.962 58.200 0.089 0.000 0.936 83 S CB -0.300 62.947 63.200 0.078 0.000 0.766 83 S HN 0.356 nan 8.310 nan 0.000 0.528 84 D N 2.078 122.573 120.400 0.158 0.000 2.348 84 D HA 0.073 4.714 4.640 0.001 0.000 0.216 84 D C 0.017 176.486 176.300 0.282 0.000 0.970 84 D CA 0.378 54.539 54.000 0.267 0.000 0.889 84 D CB -0.279 40.654 40.800 0.221 0.000 0.912 84 D HN 0.340 nan 8.370 nan 0.000 0.524 85 S N 0.751 116.555 115.700 0.172 0.000 2.519 85 S HA 0.417 4.887 4.470 0.001 0.000 0.310 85 S C 0.302 174.978 174.600 0.128 0.000 1.201 85 S CA -0.261 58.026 58.200 0.145 0.000 1.179 85 S CB 0.471 63.731 63.200 0.099 0.000 1.104 85 S HN 0.310 nan 8.310 nan 0.000 0.527 86 A N 2.750 125.665 122.820 0.159 0.000 2.493 86 A HA 0.782 5.103 4.320 0.001 0.000 0.300 86 A C -0.540 177.065 177.584 0.035 0.000 1.152 86 A CA -0.748 51.291 52.037 0.004 0.000 0.643 86 A CB 0.809 19.676 19.000 -0.223 0.000 1.316 86 A HN 0.510 nan 8.150 nan 0.000 0.469 87 S N -0.617 115.044 115.700 -0.066 0.000 2.480 87 S HA 0.659 5.129 4.470 0.001 0.000 0.286 87 S C -1.488 173.050 174.600 -0.103 0.000 1.180 87 S CA -0.135 58.079 58.200 0.024 0.000 1.075 87 S CB -0.086 63.136 63.200 0.037 0.000 0.996 87 S HN 0.414 nan 8.310 nan 0.000 0.487 88 Y N 4.484 124.866 120.300 0.137 0.000 2.331 88 Y HA 0.535 5.086 4.550 0.001 0.000 0.338 88 Y C 0.171 176.215 175.900 0.239 0.000 0.976 88 Y CA -0.755 57.474 58.100 0.215 0.000 1.137 88 Y CB 1.099 39.702 38.460 0.239 0.000 1.172 88 Y HN 0.491 nan 8.280 nan 0.000 0.478 89 I N 3.438 124.176 120.570 0.280 0.000 2.378 89 I HA 0.282 4.453 4.170 0.001 0.000 0.291 89 I C -0.683 175.267 176.117 -0.278 0.000 0.992 89 I CA -0.677 60.665 61.300 0.069 0.000 1.154 89 I CB 1.344 39.429 38.000 0.141 0.000 1.315 89 I HN 0.558 nan 8.210 nan 0.000 0.448 90 c N 7.384 125.687 118.600 -0.495 0.000 2.307 90 c HA 0.693 5.264 4.570 0.001 0.000 0.340 90 c C -0.044 173.684 174.090 -0.603 0.000 1.275 90 c CA -0.277 55.527 56.329 -0.874 0.000 1.811 90 c CB 0.421 42.414 42.510 -0.860 0.000 2.372 90 c HN 0.654 nan 8.230 nan 0.000 0.531 91 V N 8.271 127.759 119.914 -0.709 0.000 2.577 91 V HA 0.738 4.859 4.120 0.001 0.000 0.303 91 V C -0.867 174.968 176.094 -0.431 0.000 1.042 91 V CA -0.194 61.739 62.300 -0.612 0.000 0.872 91 V CB 1.913 33.161 31.823 -0.958 0.000 0.998 91 V HN 0.733 nan 8.190 nan 0.000 0.423 92 V N 5.368 125.141 119.914 -0.236 0.000 2.630 92 V HA 0.711 4.832 4.120 0.001 0.000 0.305 92 V C 0.220 176.310 176.094 -0.007 0.000 1.046 92 V CA -0.189 62.006 62.300 -0.174 0.000 0.934 92 V CB 1.942 33.615 31.823 -0.250 0.000 1.003 92 V HN 1.000 nan 8.190 nan 0.000 0.451 93 S N 0.990 116.630 115.700 -0.099 0.000 2.500 93 S HA 0.414 4.884 4.470 0.001 0.000 0.301 93 S C 0.245 174.811 174.600 -0.057 0.000 1.092 93 S CA -0.579 57.607 58.200 -0.023 0.000 1.030 93 S CB 1.475 64.620 63.200 -0.092 0.000 1.031 93 S HN 0.913 nan 8.310 nan 0.000 0.483 94 D N 2.811 123.265 120.400 0.090 0.000 2.339 94 D HA 0.161 4.801 4.640 0.001 0.000 0.217 94 D C 0.239 176.533 176.300 -0.009 0.000 1.050 94 D CA 0.174 54.207 54.000 0.054 0.000 0.856 94 D CB 0.199 41.108 40.800 0.181 0.000 0.922 94 D HN 0.157 nan 8.370 nan 0.000 0.518 95 R N -0.108 120.375 120.500 -0.029 0.000 2.686 95 R HA 0.553 4.894 4.340 0.001 0.000 0.286 95 R C 0.960 177.221 176.300 -0.065 0.000 0.969 95 R CA -0.589 55.487 56.100 -0.041 0.000 0.898 95 R CB 1.561 31.851 30.300 -0.017 0.000 1.183 95 R HN 0.063 nan 8.270 nan 0.000 0.456 96 G N 0.428 109.191 108.800 -0.063 0.000 2.882 96 G HA2 -0.107 3.854 3.960 0.001 0.000 0.206 96 G HA3 -0.107 3.854 3.960 0.001 0.000 0.206 96 G C 0.394 175.273 174.900 -0.034 0.000 1.155 96 G CA 0.504 45.571 45.100 -0.055 0.000 0.800 96 G HN 0.551 nan 8.290 nan 0.000 0.524 97 S N -1.739 113.945 115.700 -0.027 0.000 2.806 97 S HA 0.472 4.943 4.470 0.001 0.000 0.315 97 S C 1.141 175.733 174.600 -0.014 0.000 1.127 97 S CA 0.402 58.592 58.200 -0.017 0.000 0.918 97 S CB 1.286 64.478 63.200 -0.013 0.000 1.240 97 S HN 0.171 nan 8.310 nan 0.000 0.552 98 T N -1.161 113.388 114.554 -0.009 0.000 3.148 98 T HA 0.155 4.506 4.350 0.001 0.000 0.253 98 T C 1.156 175.851 174.700 -0.008 0.000 1.134 98 T CA 0.219 62.315 62.100 -0.006 0.000 1.051 98 T CB -0.441 68.425 68.868 -0.004 0.000 0.959 98 T HN 0.383 nan 8.240 nan 0.000 0.525 99 L N 1.414 122.632 121.223 -0.009 0.000 2.591 99 L HA 0.479 4.820 4.340 0.001 0.000 0.228 99 L C 1.152 178.016 176.870 -0.010 0.000 1.133 99 L CA 0.008 54.843 54.840 -0.009 0.000 0.880 99 L CB -0.529 41.526 42.059 -0.007 0.000 1.033 99 L HN 0.412 nan 8.230 nan 0.000 0.450 104 L N 2.974 124.117 121.223 -0.134 0.000 2.296 104 L HA 0.531 4.872 4.340 0.001 0.000 0.286 104 L C -1.077 175.811 176.870 0.031 0.000 1.023 104 L CA -0.749 54.117 54.840 0.044 0.000 0.812 104 L CB 0.968 43.175 42.059 0.247 0.000 1.223 104 L HN 0.486 nan 8.230 nan 0.000 0.421 105 Y N 2.696 123.073 120.300 0.127 0.000 2.342 105 Y HA 0.436 4.987 4.550 0.002 0.000 0.338 105 Y C -0.333 175.647 175.900 0.134 0.000 0.965 105 Y CA -0.542 57.648 58.100 0.149 0.000 1.159 105 Y CB 0.809 39.302 38.460 0.056 0.000 1.157 105 Y HN 0.282 nan 8.280 nan 0.000 0.486 106 F N 1.723 121.722 119.950 0.082 0.000 2.408 106 F HA 0.548 5.076 4.527 0.001 0.000 0.344 106 F C 1.064 176.881 175.800 0.030 0.000 1.112 106 F CA -1.197 56.824 58.000 0.035 0.000 1.096 106 F CB 1.119 40.139 39.000 0.033 0.000 1.129 106 F HN 0.596 nan 8.300 nan 0.000 0.486 107 G N 2.575 111.429 108.800 0.089 0.000 2.636 107 G HA2 0.105 4.066 3.960 0.001 0.000 0.246 107 G HA3 0.105 4.066 3.960 0.001 0.000 0.246 107 G C 0.902 175.873 174.900 0.119 0.000 1.216 107 G CA -0.472 44.665 45.100 0.062 0.000 0.854 107 G HN 0.771 nan 8.290 nan 0.000 0.572 108 R N -0.104 120.452 120.500 0.094 0.000 2.148 108 R HA 0.191 4.531 4.340 0.001 0.000 0.227 108 R C 1.322 177.684 176.300 0.102 0.000 1.103 108 R CA 1.291 57.447 56.100 0.094 0.000 0.983 108 R CB -0.316 30.028 30.300 0.073 0.000 0.874 108 R HN 1.237 nan 8.270 nan 0.000 0.451 109 G N -0.989 107.874 108.800 0.105 0.000 2.712 109 G HA2 -0.170 3.790 3.960 0.001 0.000 0.686 109 G HA3 -0.170 3.790 3.960 0.001 0.000 0.686 109 G C -0.809 174.175 174.900 0.139 0.000 1.181 109 G CA -0.566 44.612 45.100 0.130 0.000 0.762 109 G HN 0.101 nan 8.290 nan 0.000 0.641 110 T N 1.891 116.563 114.554 0.196 0.000 2.791 110 T HA 0.517 4.867 4.350 0.001 0.000 0.288 110 T C 0.166 174.990 174.700 0.207 0.000 0.999 110 T CA -0.277 61.933 62.100 0.183 0.000 0.952 110 T CB 1.592 70.579 68.868 0.200 0.000 0.938 110 T HN 0.714 nan 8.240 nan 0.000 0.444 111 Q N 3.248 123.130 119.800 0.135 0.000 2.361 111 Q HA 0.472 4.813 4.340 0.001 0.000 0.250 111 Q C -1.017 175.042 176.000 0.098 0.000 1.023 111 Q CA -0.576 55.301 55.803 0.124 0.000 0.915 111 Q CB 0.345 29.129 28.738 0.078 0.000 1.238 111 Q HN 0.551 nan 8.270 nan 0.000 0.451 112 L N 3.885 125.202 121.223 0.156 0.000 2.275 112 L HA 0.570 4.911 4.340 0.001 0.000 0.288 112 L C -0.897 175.999 176.870 0.042 0.000 1.046 112 L CA 0.332 55.220 54.840 0.081 0.000 0.805 112 L CB 1.606 43.733 42.059 0.112 0.000 1.193 112 L HN 0.566 nan 8.230 nan 0.000 0.426 113 T N 4.637 119.143 114.554 -0.079 0.000 2.797 113 T HA 0.567 4.917 4.350 0.001 0.000 0.279 113 T C -0.611 173.969 174.700 -0.200 0.000 0.991 113 T CA -0.429 61.585 62.100 -0.143 0.000 0.979 113 T CB 1.487 70.179 68.868 -0.294 0.000 0.943 113 T HN 0.351 nan 8.240 nan 0.000 0.444 114 V N 4.080 123.949 119.914 -0.075 0.000 2.334 114 V HA 0.358 4.479 4.120 0.001 0.000 0.281 114 V C -0.698 175.466 176.094 0.116 0.000 1.016 114 V CA -1.047 61.241 62.300 -0.019 0.000 0.832 114 V CB 0.735 32.578 31.823 0.034 0.000 0.999 114 V HN 0.760 nan 8.190 nan 0.000 0.439 115 W N 6.022 127.329 121.300 0.012 0.000 2.375 115 W HA 0.470 5.131 4.660 0.002 0.000 0.336 115 W C -2.166 174.337 176.519 -0.027 0.000 1.160 115 W CA -2.898 54.446 57.345 -0.002 0.000 1.266 115 W CB 0.850 30.314 29.460 0.007 0.000 1.195 115 W HN 0.275 nan 8.180 nan 0.000 0.599 116 P HA -0.038 nan 4.420 nan 0.000 0.276 116 P C -0.201 177.106 177.300 0.013 0.000 1.230 116 P CA -0.039 63.075 63.100 0.023 0.000 0.776 116 P CB 1.074 32.723 31.700 -0.084 0.000 0.888 117 D N 3.870 124.268 120.400 -0.003 0.000 2.517 117 D HA 0.098 4.739 4.640 0.001 0.000 0.220 117 D C 0.145 176.410 176.300 -0.060 0.000 1.158 117 D CA -0.403 53.592 54.000 -0.009 0.000 0.992 117 D CB -0.573 40.229 40.800 0.003 0.000 1.058 117 D HN 0.089 nan 8.370 nan 0.000 0.516 118 I N 3.865 124.379 120.570 -0.094 0.000 2.671 118 I HA -0.082 4.089 4.170 0.001 0.000 0.285 118 I C 1.677 177.740 176.117 -0.089 0.000 1.148 118 I CA 0.289 61.504 61.300 -0.142 0.000 1.386 118 I CB 0.498 38.386 38.000 -0.186 0.000 1.406 118 I HN 0.376 nan 8.210 nan 0.000 0.540 119 Q N 4.734 124.484 119.800 -0.083 0.000 1.994 119 Q HA 0.004 4.345 4.340 0.001 0.000 0.198 119 Q C 0.259 176.245 176.000 -0.024 0.000 0.976 119 Q CA 1.178 56.958 55.803 -0.040 0.000 0.828 119 Q CB 0.123 28.845 28.738 -0.026 0.000 0.894 119 Q HN 0.585 nan 8.270 nan 0.000 0.432 120 N N 2.207 120.897 118.700 -0.017 0.000 2.699 120 N HA 0.270 5.011 4.740 0.001 0.000 0.232 120 N C -2.492 173.022 175.510 0.008 0.000 1.027 120 N CA -0.977 52.081 53.050 0.013 0.000 0.920 120 N CB 1.396 39.914 38.487 0.052 0.000 1.148 120 N HN 0.065 nan 8.380 nan 0.000 0.509 121 P HA 0.222 nan 4.420 nan 0.000 0.287 121 P C -0.545 176.760 177.300 0.010 0.000 1.281 121 P CA -0.185 62.904 63.100 -0.018 0.000 0.781 121 P CB 1.167 32.856 31.700 -0.019 0.000 0.903 122 D N 3.954 124.365 120.400 0.018 0.000 2.634 122 D HA 0.183 4.824 4.640 0.001 0.000 0.318 122 D C -2.297 174.023 176.300 0.034 0.000 1.226 122 D CA -2.150 51.866 54.000 0.027 0.000 0.899 122 D CB 0.433 41.255 40.800 0.036 0.000 1.025 122 D HN 0.183 nan 8.370 nan 0.000 0.501 123 P HA 0.262 nan 4.420 nan 0.000 0.266 123 P C -0.958 176.376 177.300 0.057 0.000 1.215 123 P CA -0.112 63.037 63.100 0.081 0.000 0.763 123 P CB 1.048 32.832 31.700 0.140 0.000 0.806 124 A N 3.654 126.500 122.820 0.044 0.000 2.517 124 A HA 0.490 4.811 4.320 0.001 0.000 0.297 124 A C -0.941 176.493 177.584 -0.251 0.000 1.050 124 A CA -0.614 51.306 52.037 -0.195 0.000 0.694 124 A CB 1.394 20.230 19.000 -0.272 0.000 1.277 124 A HN 0.268 nan 8.150 nan 0.000 0.400 125 V N 2.603 122.275 119.914 -0.404 0.000 2.509 125 V HA 0.551 4.672 4.120 0.001 0.000 0.284 125 V C -0.690 175.226 176.094 -0.296 0.000 1.047 125 V CA 0.086 62.296 62.300 -0.151 0.000 0.952 125 V CB 0.855 32.704 31.823 0.043 0.000 0.988 125 V HN 0.796 nan 8.190 nan 0.000 0.469 126 Y N 1.859 122.307 120.300 0.247 0.000 2.634 126 Y HA 0.598 5.148 4.550 0.001 0.000 0.340 126 Y C 0.022 176.049 175.900 0.213 0.000 1.058 126 Y CA -1.035 57.194 58.100 0.215 0.000 1.081 126 Y CB 1.787 40.365 38.460 0.197 0.000 1.295 126 Y HN 0.482 nan 8.280 nan 0.000 0.487 127 Q N 1.848 121.869 119.800 0.368 0.000 2.320 127 Q HA 0.493 4.834 4.340 0.001 0.000 0.268 127 Q C -2.044 174.080 176.000 0.205 0.000 1.023 127 Q CA -0.738 55.219 55.803 0.258 0.000 0.744 127 Q CB 0.933 29.787 28.738 0.194 0.000 1.246 127 Q HN 0.471 nan 8.270 nan 0.000 0.462 128 L N 2.504 123.839 121.223 0.186 0.000 2.312 128 L HA 0.609 4.949 4.340 0.001 0.000 0.281 128 L C 0.911 177.843 176.870 0.105 0.000 1.070 128 L CA 0.032 54.948 54.840 0.127 0.000 0.805 128 L CB 0.223 42.349 42.059 0.112 0.000 1.174 128 L HN 0.731 nan 8.230 nan 0.000 0.434 129 R N 1.371 121.917 120.500 0.077 0.000 2.582 129 R HA 0.378 4.719 4.340 0.001 0.000 0.271 129 R C -0.292 176.037 176.300 0.047 0.000 1.078 129 R CA -0.589 55.548 56.100 0.062 0.000 1.127 129 R CB -0.354 29.976 30.300 0.050 0.000 1.038 129 R HN 0.703 nan 8.270 nan 0.000 0.500 130 D N 0.943 121.368 120.400 0.042 0.000 2.256 130 D HA 0.131 4.771 4.640 0.001 0.000 0.250 130 D C 1.085 177.395 176.300 0.016 0.000 1.093 130 D CA 0.336 54.351 54.000 0.025 0.000 0.882 130 D CB 1.742 42.558 40.800 0.026 0.000 1.185 130 D HN 0.545 nan 8.370 nan 0.000 0.437 131 S N 1.516 117.220 115.700 0.006 0.000 2.356 131 S HA -0.149 4.322 4.470 0.001 0.000 0.223 131 S C 1.413 176.015 174.600 0.004 0.000 1.032 131 S CA 1.238 59.441 58.200 0.004 0.000 1.005 131 S CB -0.415 62.783 63.200 -0.003 0.000 0.867 131 S HN 0.603 nan 8.310 nan 0.000 0.449 132 K N 0.614 121.015 120.400 0.002 0.000 2.972 132 K HA 0.638 4.959 4.320 0.001 0.000 0.209 132 K C -0.055 176.547 176.600 0.005 0.000 1.128 132 K CA -0.086 56.203 56.287 0.003 0.000 1.024 132 K CB 0.227 32.726 32.500 -0.001 0.000 0.754 132 K HN 0.832 nan 8.250 nan 0.000 0.454 133 S N -1.556 114.149 115.700 0.009 0.000 2.556 133 S HA 0.759 5.230 4.470 0.001 0.000 0.280 133 S C -0.863 173.750 174.600 0.022 0.000 1.141 133 S CA -0.529 57.679 58.200 0.013 0.000 0.883 133 S CB 1.528 64.734 63.200 0.009 0.000 1.103 133 S HN 0.251 nan 8.310 nan 0.000 0.453 134 S N 0.300 116.015 115.700 0.026 0.000 2.556 134 S HA 0.920 5.391 4.470 0.001 0.000 0.271 134 S C -0.457 174.164 174.600 0.036 0.000 1.135 134 S CA -0.145 58.075 58.200 0.033 0.000 0.858 134 S CB 1.698 64.917 63.200 0.031 0.000 1.114 134 S HN 1.202 nan 8.310 nan 0.000 0.468 138 V N 1.636 121.693 119.914 0.238 0.000 2.540 138 V HA 0.540 4.661 4.120 0.001 0.000 0.302 138 V C -0.378 175.921 176.094 0.342 0.000 1.035 138 V CA -0.602 61.877 62.300 0.298 0.000 0.873 138 V CB 1.199 33.133 31.823 0.185 0.000 0.992 138 V HN 1.039 nan 8.190 nan 0.000 0.428 139 c N 5.632 124.496 118.600 0.440 0.000 2.295 139 c HA 0.635 5.205 4.570 0.001 0.000 0.331 139 c C 0.034 174.448 174.090 0.540 0.000 1.280 139 c CA -0.655 55.949 56.329 0.459 0.000 1.746 139 c CB 0.545 43.335 42.510 0.467 0.000 2.328 139 c HN 0.741 nan 8.230 nan 0.000 0.521 140 L N 4.850 126.366 121.223 0.488 0.000 2.301 140 L HA 0.526 4.867 4.340 0.001 0.000 0.278 140 L C -0.652 176.492 176.870 0.456 0.000 1.022 140 L CA -0.100 55.022 54.840 0.470 0.000 0.854 140 L CB -0.041 42.251 42.059 0.389 0.000 1.226 140 L HN 0.616 nan 8.230 nan 0.000 0.429 141 F N 4.662 124.700 119.950 0.146 0.000 2.445 141 F HA 0.599 5.127 4.527 0.001 0.000 0.359 141 F C 0.205 176.097 175.800 0.153 0.000 1.101 141 F CA -0.026 57.892 58.000 -0.137 0.000 1.177 141 F CB 0.694 39.104 39.000 -0.985 0.000 1.110 141 F HN 0.592 nan 8.300 nan 0.000 0.522 142 T N 3.695 118.296 114.554 0.078 0.000 2.843 142 T HA 0.382 4.733 4.350 0.001 0.000 0.302 142 T C -0.876 173.691 174.700 -0.222 0.000 1.232 142 T CA -0.366 61.658 62.100 -0.127 0.000 1.009 142 T CB 1.052 69.973 68.868 0.088 0.000 1.254 142 T HN 0.533 nan 8.240 nan 0.000 0.504 143 D N 0.078 120.243 120.400 -0.391 0.000 3.041 143 D HA -0.128 4.513 4.640 0.001 0.000 0.220 143 D C -0.095 176.038 176.300 -0.278 0.000 1.157 143 D CA 1.521 55.365 54.000 -0.259 0.000 0.876 143 D CB -2.124 38.670 40.800 -0.009 0.000 1.107 143 D HN 0.501 nan 8.370 nan 0.000 0.422 144 F N 0.442 120.179 119.950 -0.355 0.000 2.370 144 F HA 0.532 5.059 4.527 0.001 0.000 0.319 144 F C 1.043 176.678 175.800 -0.274 0.000 1.129 144 F CA -1.231 56.568 58.000 -0.334 0.000 1.109 144 F CB 0.579 39.265 39.000 -0.524 0.000 1.262 144 F HN -0.170 nan 8.300 nan 0.000 0.534 145 D N -0.341 120.069 120.400 0.017 0.000 2.466 145 D HA 0.162 4.803 4.640 0.001 0.000 0.262 145 D C 0.382 176.645 176.300 -0.063 0.000 1.177 145 D CA -0.755 53.203 54.000 -0.069 0.000 1.035 145 D CB 0.958 41.735 40.800 -0.039 0.000 1.105 145 D HN 0.514 nan 8.370 nan 0.000 0.551 146 S N -0.903 114.709 115.700 -0.147 0.000 2.607 146 S HA -0.074 4.397 4.470 0.001 0.000 0.224 146 S C 1.554 175.997 174.600 -0.260 0.000 0.969 146 S CA 0.248 58.244 58.200 -0.340 0.000 0.927 146 S CB -0.179 62.918 63.200 -0.172 0.000 0.772 146 S HN 0.419 nan 8.310 nan 0.000 0.533 147 Q N 0.788 120.544 119.800 -0.073 0.000 2.137 147 Q HA 0.025 4.366 4.340 0.001 0.000 0.198 147 Q C 0.265 176.238 176.000 -0.045 0.000 0.960 147 Q CA 0.679 56.477 55.803 -0.009 0.000 0.847 147 Q CB -0.199 28.554 28.738 0.026 0.000 0.915 147 Q HN 0.312 nan 8.270 nan 0.000 0.448 148 T N 2.280 116.793 114.554 -0.068 0.000 2.834 148 T HA 0.166 4.517 4.350 0.001 0.000 0.298 148 T C -0.328 174.261 174.700 -0.186 0.000 0.966 148 T CA 0.036 62.067 62.100 -0.115 0.000 1.141 148 T CB 0.263 69.026 68.868 -0.175 0.000 0.905 148 T HN 0.150 nan 8.240 nan 0.000 0.535 149 N N 1.075 119.705 118.700 -0.118 0.000 2.370 149 N HA 0.546 5.287 4.740 0.001 0.000 0.303 149 N C -1.134 174.347 175.510 -0.049 0.000 1.103 149 N CA -0.818 52.188 53.050 -0.073 0.000 0.848 149 N CB 1.689 40.190 38.487 0.023 0.000 1.235 149 N HN 0.254 nan 8.380 nan 0.000 0.496 150 V N 1.773 121.691 119.914 0.007 0.000 2.328 150 V HA 0.277 4.398 4.120 0.001 0.000 0.278 150 V C -0.162 176.003 176.094 0.119 0.000 1.021 150 V CA -0.535 61.820 62.300 0.092 0.000 0.838 150 V CB 0.825 32.745 31.823 0.162 0.000 0.999 150 V HN 0.660 nan 8.190 nan 0.000 0.447 151 S N 4.665 120.429 115.700 0.107 0.000 2.584 151 S HA 0.354 4.825 4.470 0.001 0.000 0.273 151 S C 0.187 174.834 174.600 0.078 0.000 1.311 151 S CA -0.700 57.548 58.200 0.081 0.000 1.034 151 S CB 1.001 64.233 63.200 0.053 0.000 0.939 151 S HN 0.860 nan 8.310 nan 0.000 0.513 152 Q N 1.182 121.014 119.800 0.053 0.000 2.500 152 Q HA 0.419 4.760 4.340 0.001 0.000 0.215 152 Q C 0.039 176.024 176.000 -0.024 0.000 1.062 152 Q CA -0.819 54.998 55.803 0.023 0.000 0.996 152 Q CB 0.114 28.868 28.738 0.026 0.000 1.239 152 Q HN 0.602 nan 8.270 nan 0.000 0.578 153 S N -1.025 114.631 115.700 -0.073 0.000 2.580 153 S HA 0.406 4.877 4.470 0.001 0.000 0.274 153 S C 0.772 175.314 174.600 -0.096 0.000 1.329 153 S CA -0.139 57.990 58.200 -0.119 0.000 1.036 153 S CB 1.384 64.454 63.200 -0.217 0.000 0.919 153 S HN 0.807 nan 8.310 nan 0.000 0.515 154 K N 1.697 122.042 120.400 -0.092 0.000 2.044 154 K HA 0.082 4.403 4.320 0.001 0.000 0.204 154 K C 0.752 177.290 176.600 -0.102 0.000 1.045 154 K CA 1.232 57.473 56.287 -0.077 0.000 0.951 154 K CB -1.074 31.390 32.500 -0.060 0.000 0.738 154 K HN 0.857 nan 8.250 nan 0.000 0.443 155 D N 0.380 120.703 120.400 -0.129 0.000 2.443 155 D HA 0.084 4.725 4.640 0.001 0.000 0.239 155 D C 0.539 176.703 176.300 -0.227 0.000 1.136 155 D CA 0.301 54.208 54.000 -0.155 0.000 0.879 155 D CB 1.439 42.147 40.800 -0.153 0.000 1.195 155 D HN 0.266 nan 8.370 nan 0.000 0.443 156 S N 2.334 117.914 115.700 -0.199 0.000 2.402 156 S HA -0.121 4.349 4.470 0.001 0.000 0.229 156 S C 0.947 175.306 174.600 -0.401 0.000 1.021 156 S CA 0.593 58.661 58.200 -0.221 0.000 0.974 156 S CB 0.159 63.288 63.200 -0.118 0.000 0.800 156 S HN 0.540 nan 8.310 nan 0.000 0.484 157 D N 0.926 121.089 120.400 -0.396 0.000 2.340 157 D HA 0.151 4.792 4.640 0.001 0.000 0.220 157 D C -0.121 175.694 176.300 -0.809 0.000 1.039 157 D CA 0.255 53.962 54.000 -0.489 0.000 0.866 157 D CB 0.284 40.939 40.800 -0.241 0.000 0.913 157 D HN 0.169 nan 8.370 nan 0.000 0.523 158 V N 1.017 120.414 119.914 -0.862 0.000 2.483 158 V HA 0.289 4.410 4.120 0.001 0.000 0.295 158 V C -0.781 174.655 176.094 -1.097 0.000 1.035 158 V CA -0.784 60.982 62.300 -0.889 0.000 0.896 158 V CB 1.299 32.831 31.823 -0.486 0.000 0.986 158 V HN -0.036 nan 8.190 nan 0.000 0.447 159 Y N 4.713 124.533 120.300 -0.799 0.000 2.338 159 Y HA 0.668 5.219 4.550 0.001 0.000 0.328 159 Y C -0.080 175.323 175.900 -0.829 0.000 0.965 159 Y CA -0.563 56.959 58.100 -0.964 0.000 1.208 159 Y CB 1.476 38.928 38.460 -1.680 0.000 1.132 159 Y HN 0.437 nan 8.280 nan 0.000 0.469 160 I N 2.516 122.899 120.570 -0.310 0.000 2.433 160 I HA 0.347 4.518 4.170 0.001 0.000 0.292 160 I C 0.168 176.321 176.117 0.061 0.000 1.001 160 I CA -0.531 60.705 61.300 -0.107 0.000 1.119 160 I CB 2.128 40.069 38.000 -0.099 0.000 1.289 160 I HN 0.524 nan 8.210 nan 0.000 0.438 161 T N 3.822 118.517 114.554 0.235 0.000 2.927 161 T HA 0.215 4.566 4.350 0.001 0.000 0.281 161 T C -0.267 174.596 174.700 0.271 0.000 0.998 161 T CA -0.501 61.767 62.100 0.280 0.000 1.019 161 T CB 0.814 69.915 68.868 0.389 0.000 1.061 161 T HN 0.442 nan 8.240 nan 0.000 0.518 162 D N 1.722 122.257 120.400 0.225 0.000 2.357 162 D HA 0.152 4.793 4.640 0.001 0.000 0.242 162 D C 0.252 176.688 176.300 0.226 0.000 1.153 162 D CA -0.135 53.991 54.000 0.210 0.000 0.918 162 D CB 0.678 41.586 40.800 0.180 0.000 1.181 162 D HN 0.512 nan 8.370 nan 0.000 0.435 163 K N -0.514 120.014 120.400 0.214 0.000 2.401 163 K HA 0.253 4.573 4.320 0.001 0.000 0.278 163 K C -0.522 176.156 176.600 0.130 0.000 1.018 163 K CA -0.467 55.944 56.287 0.207 0.000 0.981 163 K CB 0.699 33.334 32.500 0.225 0.000 0.933 163 K HN 0.247 nan 8.250 nan 0.000 0.477 164 C N 2.983 122.329 119.300 0.078 0.000 2.698 164 C HA 0.499 4.960 4.460 0.001 0.000 0.309 164 C C -0.891 174.084 174.990 -0.024 0.000 1.186 164 C CA -0.572 58.478 59.018 0.053 0.000 1.474 164 C CB 1.282 29.069 27.740 0.079 0.000 2.020 164 C HN 0.706 nan 8.230 nan 0.000 0.474 165 V N 7.149 127.054 119.914 -0.014 0.000 2.394 165 V HA 0.498 4.619 4.120 0.001 0.000 0.282 165 V C 0.033 176.110 176.094 -0.030 0.000 1.031 165 V CA -0.511 61.754 62.300 -0.058 0.000 0.881 165 V CB 1.050 32.854 31.823 -0.032 0.000 0.982 165 V HN 0.769 nan 8.190 nan 0.000 0.451 166 L N 1.368 122.564 121.223 -0.045 0.000 2.325 166 L HA 0.787 5.128 4.340 0.001 0.000 0.278 166 L C -0.784 176.077 176.870 -0.014 0.000 1.023 166 L CA -0.342 54.492 54.840 -0.010 0.000 0.811 166 L CB 1.545 43.611 42.059 0.013 0.000 1.249 166 L HN 0.574 nan 8.230 nan 0.000 0.431 167 D N 3.873 124.278 120.400 0.007 0.000 2.441 167 D HA 0.401 5.041 4.640 0.001 0.000 0.231 167 D C -0.469 175.857 176.300 0.044 0.000 1.073 167 D CA -0.277 53.730 54.000 0.012 0.000 0.850 167 D CB 0.999 41.803 40.800 0.006 0.000 1.062 167 D HN 0.590 nan 8.370 nan 0.000 0.524 168 M N 4.346 124.000 119.600 0.089 0.000 2.725 168 M HA 0.239 4.720 4.480 0.001 0.000 0.322 168 M C 1.597 177.943 176.300 0.076 0.000 1.393 168 M CA -0.296 55.062 55.300 0.097 0.000 1.452 168 M CB 0.803 33.498 32.600 0.158 0.000 1.242 168 M HN 0.229 nan 8.290 nan 0.000 0.487 169 R N 0.606 121.133 120.500 0.045 0.000 2.080 169 R HA -0.162 4.179 4.340 0.001 0.000 0.236 169 R C 2.456 178.775 176.300 0.032 0.000 1.137 169 R CA 2.234 58.354 56.100 0.033 0.000 0.943 169 R CB -0.347 29.966 30.300 0.022 0.000 0.846 169 R HN 0.759 nan 8.270 nan 0.000 0.431 170 S N 0.657 116.372 115.700 0.025 0.000 2.353 170 S HA -0.217 4.254 4.470 0.001 0.000 0.222 170 S C 1.908 176.521 174.600 0.021 0.000 1.035 170 S CA 1.477 59.687 58.200 0.017 0.000 1.025 170 S CB -0.280 62.925 63.200 0.007 0.000 0.902 170 S HN 0.180 nan 8.310 nan 0.000 0.440 171 M N 1.840 121.457 119.600 0.029 0.000 2.630 171 M HA 0.181 4.662 4.480 0.001 0.000 0.254 171 M C 0.040 176.389 176.300 0.082 0.000 1.092 171 M CA 0.588 55.908 55.300 0.033 0.000 1.087 171 M CB -1.049 31.551 32.600 -0.000 0.000 1.453 171 M HN 0.381 nan 8.290 nan 0.000 0.509 172 D N 0.610 121.061 120.400 0.085 0.000 2.904 172 D HA -0.279 4.362 4.640 0.001 0.000 0.231 172 D C -1.366 175.027 176.300 0.154 0.000 1.185 172 D CA 0.725 54.776 54.000 0.084 0.000 0.783 172 D CB -1.100 39.730 40.800 0.050 0.000 0.961 172 D HN 0.382 nan 8.370 nan 0.000 0.409 173 F N 1.480 121.415 119.950 -0.025 0.000 2.605 173 F HA 0.459 4.987 4.527 0.001 0.000 0.320 173 F C -1.016 174.760 175.800 -0.040 0.000 1.159 173 F CA -0.770 57.209 58.000 -0.034 0.000 0.999 173 F CB 1.154 40.132 39.000 -0.037 0.000 1.258 173 F HN -0.110 nan 8.300 nan 0.000 0.464 174 K N 3.792 123.801 120.400 -0.652 0.000 2.259 174 K HA 0.773 5.094 4.320 0.001 0.000 0.249 174 K C -1.211 174.938 176.600 -0.752 0.000 0.942 174 K CA -1.019 54.978 56.287 -0.484 0.000 0.816 174 K CB 2.181 34.513 32.500 -0.281 0.000 1.155 174 K HN 0.626 nan 8.250 nan 0.000 0.428 175 S N 1.265 116.713 115.700 -0.420 0.000 2.566 175 S HA 0.339 4.810 4.470 0.001 0.000 0.273 175 S C -0.824 173.569 174.600 -0.345 0.000 1.157 175 S CA -1.144 56.822 58.200 -0.390 0.000 0.938 175 S CB 1.027 64.115 63.200 -0.186 0.000 1.087 175 S HN 0.497 nan 8.310 nan 0.000 0.474 176 N N 1.960 120.339 118.700 -0.535 0.000 2.482 176 N HA 0.518 5.259 4.740 0.001 0.000 0.260 176 N C -0.343 174.729 175.510 -0.731 0.000 1.236 176 N CA 0.177 52.815 53.050 -0.688 0.000 0.938 176 N CB 1.381 39.198 38.487 -1.116 0.000 1.128 176 N HN 0.943 nan 8.380 nan 0.000 0.448 177 S N -1.077 114.377 115.700 -0.411 0.000 2.537 177 S HA 0.780 5.251 4.470 0.001 0.000 0.271 177 S C -1.286 173.390 174.600 0.128 0.000 1.148 177 S CA -1.065 57.048 58.200 -0.145 0.000 0.868 177 S CB 1.815 64.999 63.200 -0.026 0.000 1.115 177 S HN 0.701 nan 8.310 nan 0.000 0.461 178 A N 1.434 124.431 122.820 0.295 0.000 2.449 178 A HA 0.846 5.167 4.320 0.001 0.000 0.302 178 A C -1.180 176.733 177.584 0.549 0.000 1.048 178 A CA -0.865 51.422 52.037 0.416 0.000 0.708 178 A CB 1.721 21.006 19.000 0.477 0.000 1.274 178 A HN 1.117 nan 8.150 nan 0.000 0.410 179 V N 1.245 121.501 119.914 0.571 0.000 2.448 179 V HA 0.740 4.860 4.120 0.001 0.000 0.295 179 V C 0.328 176.820 176.094 0.664 0.000 1.025 179 V CA -0.158 62.508 62.300 0.609 0.000 0.859 179 V CB 1.378 33.479 31.823 0.464 0.000 0.988 179 V HN 1.338 nan 8.190 nan 0.000 0.431 180 A N 5.160 128.343 122.820 0.605 0.000 2.350 180 A HA 0.996 5.317 4.320 0.001 0.000 0.324 180 A C -1.152 176.727 177.584 0.492 0.000 1.118 180 A CA -0.581 51.635 52.037 0.298 0.000 0.783 180 A CB 1.221 20.111 19.000 -0.184 0.000 1.236 180 A HN 1.237 nan 8.150 nan 0.000 0.457 181 W N 0.808 122.099 121.300 -0.016 0.000 3.074 181 W HA 0.794 5.455 4.660 0.001 0.000 0.332 181 W C -0.735 175.504 176.519 -0.467 0.000 1.253 181 W CA -0.440 56.826 57.345 -0.133 0.000 1.180 181 W CB 0.992 30.465 29.460 0.023 0.000 1.445 181 W HN 1.008 nan 8.180 nan 0.000 0.573 182 S N -0.498 114.939 115.700 -0.438 0.000 2.565 182 S HA 0.467 4.938 4.470 0.001 0.000 0.269 182 S C 0.109 174.647 174.600 -0.102 0.000 1.153 182 S CA 0.146 58.026 58.200 -0.535 0.000 0.835 182 S CB 0.779 63.268 63.200 -1.184 0.000 1.122 182 S HN 1.222 nan 8.310 nan 0.000 0.462 183 N N 1.829 120.505 118.700 -0.039 0.000 2.207 183 N HA 0.062 4.803 4.740 0.001 0.000 0.182 183 N C 0.671 176.198 175.510 0.029 0.000 1.020 183 N CA 1.397 54.474 53.050 0.045 0.000 0.858 183 N CB -0.802 37.723 38.487 0.064 0.000 0.991 183 N HN 0.843 nan 8.380 nan 0.000 0.427 184 K N 0.918 121.315 120.400 -0.005 0.000 2.453 184 K HA 0.186 4.507 4.320 0.001 0.000 0.280 184 K C 0.184 176.841 176.600 0.096 0.000 1.045 184 K CA 0.265 56.573 56.287 0.036 0.000 1.059 184 K CB 0.785 33.300 32.500 0.025 0.000 0.901 184 K HN 0.115 nan 8.250 nan 0.000 0.475 185 S N 2.505 118.253 115.700 0.081 0.000 2.447 185 S HA -0.136 4.335 4.470 0.001 0.000 0.233 185 S C 1.173 175.834 174.600 0.101 0.000 1.006 185 S CA 1.332 59.587 58.200 0.093 0.000 0.957 185 S CB -0.296 62.942 63.200 0.063 0.000 0.773 185 S HN 0.876 nan 8.310 nan 0.000 0.507 186 D N 0.958 121.411 120.400 0.088 0.000 2.178 186 D HA -0.137 4.503 4.640 0.001 0.000 0.202 186 D C 0.715 177.064 176.300 0.082 0.000 0.974 186 D CA 0.131 54.169 54.000 0.063 0.000 0.841 186 D CB -0.574 40.249 40.800 0.039 0.000 0.953 186 D HN 0.421 nan 8.370 nan 0.000 0.478 187 F N 2.357 122.295 119.950 -0.020 0.000 2.579 187 F HA 0.113 4.641 4.527 0.001 0.000 0.397 187 F C 0.164 175.953 175.800 -0.018 0.000 1.027 187 F CA -0.117 57.865 58.000 -0.030 0.000 1.217 187 F CB 0.423 39.410 39.000 -0.023 0.000 0.986 187 F HN 0.020 nan 8.300 nan 0.000 0.551 188 A N 5.708 128.087 122.820 -0.735 0.000 2.365 188 A HA 0.415 4.735 4.320 0.001 0.000 0.318 188 A C 0.296 177.434 177.584 -0.745 0.000 1.091 188 A CA -0.715 50.990 52.037 -0.553 0.000 0.763 188 A CB 0.891 19.699 19.000 -0.319 0.000 1.248 188 A HN 1.020 nan 8.150 nan 0.000 0.442 189 c N 1.294 119.657 118.600 -0.396 0.000 2.437 189 c HA 0.051 4.621 4.570 0.001 0.000 0.283 189 c C 2.845 176.846 174.090 -0.148 0.000 1.424 189 c CA 1.310 57.522 56.329 -0.196 0.000 1.782 189 c CB -1.516 41.024 42.510 0.049 0.000 1.833 189 c HN 0.917 nan 8.230 nan 0.000 0.532 190 A N 1.130 123.777 122.820 -0.289 0.000 1.968 190 A HA -0.093 4.227 4.320 0.001 0.000 0.217 190 A C 1.785 179.142 177.584 -0.378 0.000 1.169 190 A CA 1.349 53.103 52.037 -0.472 0.000 0.638 190 A CB -0.319 18.371 19.000 -0.517 0.000 0.812 190 A HN 0.679 nan 8.150 nan 0.000 0.446 191 N N -0.342 118.159 118.700 -0.332 0.000 2.236 191 N HA 0.207 4.948 4.740 0.001 0.000 0.196 191 N C 1.532 176.900 175.510 -0.236 0.000 1.114 191 N CA 0.774 53.667 53.050 -0.262 0.000 0.859 191 N CB 0.213 38.554 38.487 -0.244 0.000 0.982 191 N HN 0.433 nan 8.380 nan 0.000 0.493 192 A N 0.809 123.462 122.820 -0.280 0.000 1.845 192 A HA -0.060 4.261 4.320 0.001 0.000 0.215 192 A C 0.968 178.310 177.584 -0.404 0.000 1.195 192 A CA 1.159 53.005 52.037 -0.318 0.000 0.616 192 A CB -0.610 18.203 19.000 -0.312 0.000 0.832 192 A HN 0.185 nan 8.150 nan 0.000 0.443 193 F N -0.070 119.821 119.950 -0.097 0.000 2.819 193 F HA 0.213 4.741 4.527 0.001 0.000 0.294 193 F C 1.428 177.144 175.800 -0.140 0.000 1.166 193 F CA -0.226 57.692 58.000 -0.138 0.000 1.374 193 F CB -0.545 38.264 39.000 -0.317 0.000 0.956 193 F HN 0.232 nan 8.300 nan 0.000 0.509 194 N N 1.386 120.073 118.700 -0.022 0.000 2.149 194 N HA -0.217 4.523 4.740 0.001 0.000 0.188 194 N C 1.076 176.572 175.510 -0.024 0.000 1.019 194 N CA 1.690 54.716 53.050 -0.040 0.000 0.857 194 N CB -0.224 38.219 38.487 -0.073 0.000 0.997 194 N HN 0.348 nan 8.380 nan 0.000 0.426 195 N N -1.224 117.465 118.700 -0.019 0.000 2.461 195 N HA 0.082 4.823 4.740 0.001 0.000 0.188 195 N C -0.597 174.922 175.510 0.015 0.000 1.134 195 N CA -0.081 52.964 53.050 -0.009 0.000 0.878 195 N CB 0.318 38.793 38.487 -0.020 0.000 0.972 195 N HN 0.030 nan 8.380 nan 0.000 0.456 196 S N 0.593 116.314 115.700 0.035 0.000 2.608 196 S HA 0.391 4.862 4.470 0.001 0.000 0.291 196 S C 0.243 174.845 174.600 0.004 0.000 1.146 196 S CA -0.817 57.408 58.200 0.041 0.000 1.043 196 S CB 1.200 64.459 63.200 0.099 0.000 1.037 196 S HN 0.152 nan 8.310 nan 0.000 0.520 197 I N 1.032 121.602 120.570 0.000 0.000 2.357 197 I HA 0.299 4.470 4.170 0.001 0.000 0.300 197 I C -0.468 175.636 176.117 -0.022 0.000 1.159 197 I CA -0.142 61.154 61.300 -0.007 0.000 1.339 197 I CB -0.912 37.090 38.000 0.003 0.000 1.458 197 I HN 0.370 nan 8.210 nan 0.000 0.577 198 I N 6.482 127.029 120.570 -0.039 0.000 2.638 198 I HA 0.340 4.511 4.170 0.001 0.000 0.286 198 I C -1.734 174.390 176.117 0.011 0.000 1.088 198 I CA -1.795 59.474 61.300 -0.051 0.000 1.397 198 I CB -0.128 37.810 38.000 -0.102 0.000 1.414 198 I HN 0.341 nan 8.210 nan 0.000 0.566 199 P HA 0.139 nan 4.420 nan 0.000 0.272 199 P C 0.113 177.438 177.300 0.041 0.000 1.240 199 P CA -0.331 62.797 63.100 0.047 0.000 0.791 199 P CB 0.724 32.465 31.700 0.067 0.000 0.978 200 E N 0.343 120.566 120.200 0.040 0.000 2.047 200 E HA -0.147 4.203 4.350 0.001 0.000 0.191 200 E C 0.313 176.944 176.600 0.052 0.000 0.987 200 E CA 1.226 57.654 56.400 0.046 0.000 0.799 200 E CB -0.231 29.491 29.700 0.038 0.000 0.752 200 E HN 0.607 nan 8.360 nan 0.000 0.449 201 D N 0.979 121.404 120.400 0.042 0.000 3.032 201 D HA -0.015 4.626 4.640 0.001 0.000 0.241 201 D C -0.720 175.590 176.300 0.018 0.000 1.196 201 D CA 0.088 54.112 54.000 0.041 0.000 0.927 201 D CB -0.349 40.474 40.800 0.039 0.000 1.129 201 D HN -0.216 nan 8.370 nan 0.000 0.458 202 T N 0.985 115.520 114.554 -0.032 0.000 2.749 202 T HA 0.247 4.598 4.350 0.001 0.000 0.287 202 T C -0.238 174.198 174.700 -0.441 0.000 0.970 202 T CA -0.741 61.236 62.100 -0.205 0.000 0.980 202 T CB 0.567 69.259 68.868 -0.293 0.000 0.924 202 T HN 0.192 nan 8.240 nan 0.000 0.456 203 F N 3.820 123.475 119.950 -0.492 0.000 2.429 203 F HA 0.580 5.108 4.527 0.001 0.000 0.348 203 F C -1.004 174.353 175.800 -0.739 0.000 1.109 203 F CA -1.062 56.682 58.000 -0.426 0.000 1.232 203 F CB 0.237 39.100 39.000 -0.228 0.000 1.157 203 F HN 0.463 nan 8.300 nan 0.000 0.564 204 F N 5.612 124.959 119.950 -1.005 0.000 2.565 204 F HA 0.487 5.014 4.527 0.001 0.000 0.313 204 F C -1.968 173.272 175.800 -0.934 0.000 1.091 204 F CA -1.832 55.725 58.000 -0.738 0.000 0.915 204 F CB 1.411 40.177 39.000 -0.390 0.000 1.208 204 F HN 0.374 nan 8.300 nan 0.000 0.453 205 P HA 0.489 nan 4.420 nan 0.000 0.302 205 P C -1.037 176.247 177.300 -0.027 0.000 1.307 205 P CA -0.422 62.639 63.100 -0.065 0.000 0.754 205 P CB 1.427 33.223 31.700 0.160 0.000 1.298 206 S N 0.000 115.726 115.700 0.044 0.000 2.498 206 S HA 0.000 4.471 4.470 0.001 0.000 0.327 206 S CA 0.000 58.218 58.200 0.030 0.000 1.107 206 S CB 0.000 63.219 63.200 0.032 0.000 0.593 206 S HN 0.000 nan 8.310 nan 0.000 0.517